(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

C30H30F4O3 — CID 58698469

IUPAC(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCOc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C30H30F4O3/c1-3-36-29-26(33)16-23(17-27(29)34)37-30(35)28-24(31)14-22(15-25(28)32)21-11-9-19(10-12-21)13-18(2)20-7-5-4-6-8-20/h4-8,14-19,21H,3,9-13H2,1-2H3/t18-,19?,21?/m0/s1
InChIKeyFTWGTIHPVVDTOZ-JSOIOWGOSA-N
MW514.56 g/mol
LogP8.33
Rot. Bonds8

About (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58698469) has the molecular formula C30H30F4O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58698469
Molecular FormulaC30H30F4O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCOc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C30H30F4O3/c1-3-36-29-26(33)16-23(17-27(29)34)37-30(35)28-24(31)14-22(15-25(28)32)21-11-9-19(10-12-21)13-18(2)20-7-5-4-6-8-20/h4-8,14-19,21H,3,9-13H2,1-2H3/t18-,19?,21?/m0/s1
InChIKeyFTWGTIHPVVDTOZ-JSOIOWGOSA-N
XLogP8.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 58699195
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene
CID 21052696
1-ethoxy-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698888
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 58698614
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]phenol
CID 71102900

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (CID 58698469) is (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is CCOc1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2F)cc1F.
What is the InChIKey of (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is FTWGTIHPVVDTOZ-JSOIOWGOSA-N. The full InChI is InChI=1S/C30H30F4O3/c1-3-36-29-26(33)16-23(17-27(29)34)37-30(35)28-24(31)14-22(15-25(28)32)21-11-9-19(10-12-21)13-18(2)20-7-5-4-6-8-20/h4-8,14-19,21H,3,9-13H2,1-2H3/t18-,19?,21?/m0/s1.
What are the key properties of (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 514.56 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58698469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).